[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxylate

C20H20N2O5S — CID 655031

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)n1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc2sccc21
InChIInChI=1S/C20H20N2O5S/c1-12(2)22-14-5-6-28-18(14)8-15(22)20(24)25-10-19(23)21-9-13-3-4-16-17(7-13)27-11-26-16/h3-8,12H,9-11H2,1-2H3,(H,21,23)
InChIKeyQIUUCAWOLNCVPG-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.49
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 655031) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID655031
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)n1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc2sccc21
InChIInChI=1S/C20H20N2O5S/c1-12(2)22-14-5-6-28-18(14)8-15(22)20(24)25-10-19(23)21-9-13-3-4-16-17(7-13)27-11-26-16/h3-8,12H,9-11H2,1-2H3,(H,21,23)
InChIKeyQIUUCAWOLNCVPG-UHFFFAOYSA-N
XLogP3.49
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 3241707
N-[2-(3,4-diethoxyphenyl)ethyl]-4-ethyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 9550375
N-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide
CID 46916308
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(phenylmethyl)-5-thieno[3,2-b]pyrrolecarboxamide
CID 46916320
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-5-thieno[3,2-b]pyrrolecarboxamide
CID 46947845
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46947850
4-benzyl-N-[2-(3,4-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789726
4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789729
4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789732
4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 70789737
4-benzyl-N-[2-(4,5-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789744
4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (1,1-dimethyl-propylcarbamoyl)-(4-methoxy-phenyl)-methyl ester
CID 645010

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxylate (CID 655031) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxylate is CC(C)n1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc2sccc21.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is QIUUCAWOLNCVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-12(2)22-14-5-6-28-18(14)8-15(22)20(24)25-10-19(23)21-9-13-3-4-16-17(7-13)27-11-26-16/h3-8,12H,9-11H2,1-2H3,(H,21,23).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 655031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).